UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methoxyphenyl)-N-[(E)-1-(2-thienyl)ethylideneamino]thiazol-2-amine 4-(3-methoxyphenyl)-N-[(E)-1-(2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 636 0.39 Binding ≤ 10μM
AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 551 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 636.08 0.39 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 551.38 0.40 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 636.08 0.39 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 551.38 0.40 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.26 9 -9.34 1 4 0 50 329.45 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methoxyphenyl)-N-[(E)-2-thienylmethyleneamino]thiazol-2-amine 4-(3-methoxyphenyl)-N-[(E)-2-thi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFA-4-E Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic Eukaryotes 458 0.42 Binding ≤ 10μM
AOFB-4-E Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic Eukaryotes 494 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 457.73 0.42 Binding ≤ 1μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 493.83 0.42 Binding ≤ 1μM
AOFA_HUMAN P21397 Monoamine Oxidase A, Human 457.73 0.42 Binding ≤ 10μM
AOFB_HUMAN P27338 Monoamine Oxidase B, Human 493.83 0.42 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.82 8.29 -9.84 1 4 0 50 315.423 4 ↓

Parameters Provided:

ring.id = 189000
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 189000 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=189000&filter.purchasability=annotated

Embed Link to Results